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Registros recuperados: 35
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Rational design of thieno[3,2-b]pyridines as potential new VEGFR-2 inhibitors based on improved docking scores. IPB - Escola Superior Agrária
Abreu, Rui M.V.; Froufe, Hugo J.C.; Ferreira, Isabel C.F.R.; Queiroz, Maria João R.P..
Angiogenesis is the process of new blood vessel formation from pre-existing vascular networks by capillary sprouting, and plays an important role in the pathogenesis of several disorders including cancer, proliferative retinopathies and rheumatoid arthritis. A key regulatory pathway of angiogenesis is mediated by the vascular endothelial growth factor (VEGF) and its cell membrane tyrosine kinase receptor VEGFR-2 (also know as KDR kinase) [1]. Several VEGFR-2 inhibitors have emerged as promising anti-angiogenic agents for possible treatment against a wide variety of cancers including: sorafenib, sunitinib, and pazopanib, that have been approved for the treatment of advanced renal cell carcinoma. Several scaffolds have been studied for anti-VEGFR-2 activity...
Tipo: ConferenceObject
Ano: 2011 URL: http://hdl.handle.net/10198/6082
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Insights in the antioxidant activity of diarylamines from the 2,3-dimethylbenzo[b]thiophene by the redox profile IPB - Escola Superior Agrária
Abreu, Rui M.V.; Falcão, Soraia; Ferreira, Isabel C.F.R.; Queiroz, Maria João R.P.; Vilas-Boas, Miguel.
Cyclic voltammetry was used to evaluate the antioxidant activity of 7-aryl or 7-heteroarylamino-2,3-dimethylbenzo[b]thiophenes previously synthesized by some of us, comparing their oxidation potentials with those of the well-known synthetic standards (BHA, BHT). Compounds with electron-donating groups on the arylamine moiety have lower Ep/2 than compounds with electron-withdrawing groups or electron-deficient rings (pyridines). The position of the methoxy group on the arylamine moiety also changes the oxidation potential: lower Ep/2 for the diarylamines with methoxy groups in the para position. Comparing the first peak potential with the ones of BHA and BHT, the diarylamine compounds show lower oxidation potential, and therefore higher reducing power. A...
Tipo: Article Palavras-chave: Benzo[b]thiophene; Diarylamines; Antioxidant properties; Electrochemical assays.
Ano: 2009 URL: http://hdl.handle.net/10198/2717
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Synthesis of aminodiarylamines in the thieno[3,2-b]pyridine series and effects on tumor cell growth inhibition, cell cycle and apoptosis IPB - Escola Superior Agrária
Calhelha, Ricardo C.; Ferreira, Isabel C.F.R.; Abreu, Rui M.V.; Vale-Silva, Luís A.; Pinto, Eugénia; Lima, Raquel T.; Alvelos, M. Inês; Vasconcelos, M. Helena; Queiroz, Maria João R.P..
Several series of compounds that include the thienopyridine scaffold have been reported as inhibitors of known cancer therapeutic targets or as inhibitors of cell proliferation in tumor cell lines [1,2]. Our research group has already synthesized several thieno[3,2-b]pyridine derivatives by Pd-catalyzed C-C (Suzuki and Sonogashira) and C-N (Buchwald-Hartwig) couplings and some of them have presented tumor cell growth inhibitory activity in cell lines [3- 5].
Tipo: ConferenceObject
Ano: 2011 URL: http://hdl.handle.net/10198/6241
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A convenient high performance computing (HPC) methodology for virtual screening using Autodock 4 IPB - Escola Superior Agrária
Abreu, Rui M.V.; Froufe, Hugo J.C.; Ferreira, Isabel C.F.R.; Queiroz, Maria João R.P..
Tipo: ConferenceObject
Ano: 2008 URL: http://hdl.handle.net/10198/3551
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New methoxylated di(hetero)arylamines derivatives of a thienopyridine: synthesis and antioxidant activity using different methods IPB - Escola Superior Agrária
Queiroz, Maria João R.P.; Calhelha, Ricardo C.; Abreu, Rui M.V.; Ferreira, Isabel C.F.R..
Tipo: ConferenceObject
Ano: 2008 URL: http://hdl.handle.net/10198/3527
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Docking studies using proteins involved in breast cancer and low molecular weight compounds found in wild mushrooms IPB - Escola Superior Agrária
Froufe, Hugo J.C.; Abreu, Rui M.V.; Ferreira, Isabel C.F.R..
Resumo publicado em revista
Tipo: ConferenceObject
Ano: 2010 URL: http://hdl.handle.net/10198/3365
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QCAR models to predict wild mushrooms radical scavenging activity, reducing power and lipid peroxidation inhibition IPB - Escola Superior Agrária
Froufe, Hugo J.C.; Abreu, Rui M.V.; Ferreira, Isabel C.F.R..
Wild mushrooms have become attractive as a source of physiologically beneficial compounds including antioxidants such as phenolic compounds and tocopherols. The concentrations of antioxidant compounds (phenolics and -tocopherol) and EC50 values of antioxidant activity (concentration required to achieve 50% of radical scavenging activity and lipid peroxidation inhibition, or 0.5 of absorbance in reducing power) were analyzed by partial least square (PLS) regression analysis. Three QCAR (Quantitative Composition-Activity Relationship) models were constructed and their robustness and predictability were verified by internal and external cross-validation methods. Antioxidant activity correlated well with phenolics and -tocopherol contents, the major...
Tipo: Article Palavras-chave: Wild mushrooms; Phenolics; Alpha-tocopherol; Antioxidant activity; QCAR; PLS.
Ano: 2011 URL: http://hdl.handle.net/10198/6271
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Antioxidants in wild mushrooms IPB - Escola Superior Agrária
Ferreira, Isabel C.F.R.; Barros, Lillian; Abreu, Rui M.V..
Maintenance of equilibrium between free radical production and antioxidant defences (enzymatic and non enzymatic) is an essential condition for normal organism functioning. When this equilibrium has a tendency for the production of free radicals we say that the organism is in oxidative stress. In this situation, excess free radicals may damage cellular lipids, proteins and DNA, affecting normal function and leading to various diseases. In aerobic organisms, the free radicals are constantly produced during the normal cellular metabolism, mainly in the form of Reactive Oxygen Species (ROS) and Reactive Nitrogen Species (RNS). Exposition of the organism to free radicals has led to the development of endogenous defence mechanisms to eliminate them. These...
Tipo: Article
Ano: 2009 URL: http://hdl.handle.net/10198/2855
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Farnesoid X Receptor: Docking model validation IPB - Escola Superior Agrária
Froufe, Hugo J.C.; Abreu, Rui M.V.; Ferreira, Isabel C.F.R..
Tipo: ConferenceObject
Ano: 2008 URL: http://hdl.handle.net/10198/3526
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Stress oxidativo, antioxidantes e fitoquímicos IPB - Escola Superior Agrária
Ferreira, Isabel C.F.R.; Abreu, Rui M.V..
A manutenção do equilíbrio entre a produção de radicais livres e as defesas antioxidantes (enzimas e moléculas não enzimáticas) é uma condição essencial para o funcionamento normal do organismo. Quando este equilíbrio tende para a produção de radicais livres dizemos que o organismo está em stress oxidativo, e nestas situações os radicais livres em excesso podem oxidar e danificar lípidos celulares, proteínas e DNA, inibindo a sua função normal e conduzindo a várias doenças. Em organismos aeróbios, os radicais livres são constantemente produzidos durante o funcionamento normal da célula, na maior parte sob a forma de espécies reactivas de oxigénio (ROS) e de nitrogénio (RNS). A exposição dos organismos a radicais livres, conduziu ao desenvolvimento de...
Tipo: Article Palavras-chave: Stress oxidativo; Antioxidantes; Fitoquímicos; Oxidative stress; Antioxidants; Phytochemicals.
Ano: 2007 URL: http://hdl.handle.net/10198/2711
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Using molecular docking to investigate the anti-breast cancer activity of low molecular weight compounds present on wild mushrooms. IPB - Escola Superior Agrária
Froufe, Hugo J.C.; Abreu, Rui M.V.; Ferreira, Isabel C.F.R..
Mushrooms represent an unlimited source of compounds with antitumor and immunostimulating properties and mushroom intake as been shown to reduce the risk of breast cancer. A large number of LMW (low molecular weight) compounds present in mushrooms have been identified including: phenolic acids, flavonoids, tocopherols, carotenoids, sugars and fatty acids. In order to evaluate which wild mushroom LMW compounds may be involved in anti-breast cancer activity we selected a representative dataset of 43 LMW compounds and performed molecular docking against 3 known protein targets involved in breast cancer (Aromatase, Estrone Sulfatase and 17β-HSD-1) using AutoDock4 as docking software. The estimated inhibition constants for all LMW compounds were determined and...
Tipo: Article Palavras-chave: Mushrooms; Nutraceuticals; Breast cancer; Molecular docking; AutoDock4.
Ano: 2011 URL: http://hdl.handle.net/10198/6032
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Desenvolvimento de ferramentas de bioinformática para aplicação em Química Medicinal: MOLA e ChemT. IPB - Escola Superior Agrária
Abreu, Rui M.V.; Froufe, Hugo J.C.; Queiroz, Maria João R.P.; Ferreira, Isabel C.F.R..
O desenvolvimento de novas ferramentas computacionais é uma parte integral da área da bioinformática. A disponibilização destas ferramentas em modalidade de acesso livre permitir o acesso a um maior número de utilizadores e facilita significativamente o seu desenvolvimento pela facilidade de troca de ideias entre utilizadores. Neste trabalho, serão apresentados dois softwares desenvolvidos pelo nosso grupo de investigação: 1) MOLA1 que automatiza o screening virtual de bibliotecas de compostos com baixa massa molar, utilizando as ferramentas de docking AutoDock4 e AutoDock Vina; 2) ChemT2 que permite a geração de bibliotecas de compostos análogos de baixa massa molar, tendo como base uma estrutura química de interesse. Será ainda apresentado um exemplo de...
Tipo: ConferenceObject
Ano: 2011 URL: http://hdl.handle.net/10198/6072
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A QCAR model for predicting antioxidant activity of wild mushrooms IPB - Escola Superior Agrária
Froufe, Hugo J.C.; Abreu, Rui M.V.; Ferreira, Isabel C.F.R..
Wild mushrooms have been described as sources of natural antioxidants, particularly phenolic compounds. However, many other compounds present in wild mushrooms can also act as antioxidants (reducers), so whole extracts from a wide range of species need to be examined. To gain further knowledge in this area, the relationship between the antioxidant potential (scavenging effect and reducing power) and chemical composition of twenty three samples from seventeen Portuguese wild mushroom species was investigated. A wide range of analytical parameters reported by our research group (including ash, carbohydrates, proteins, fat, monounsaturated fatty acids, polyunsaturated fatty acids, saturated fatty acids, phenolics, flavonoids, ascorbic acid and -carotene)...
Tipo: Article Palavras-chave: Wild mushrooms; Chemical composition; Antioxidant activity; QCAR; PLS.
Ano: 2009 URL: http://hdl.handle.net/10198/2615
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QSAR studies on di(hetero)arylamines derivatives of benzo[b]thiophenes as free radical scavengers IPB - Escola Superior Agrária
Abreu, Rui M.V.; Ferreira, Isabel C.F.R.; Queiroz, Maria João R.P..
Synthetic antioxidants are widely used in food industry y, but because of toxic and carcinogenic effects revealed by some compounds such as BHA and BHT, their use is being restricted. The pursuit for novel compounds with antioxidant properties gained higher significance, since these compounds may contribute for the prevention of diseases in which free radicals are implicated.
Tipo: ConferenceObject
Ano: 2008 URL: http://hdl.handle.net/10198/3707
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New potential anti-hepatocellular carcinoma (HCC) agents: in vitro evaluation of anti-HCC activity and hepatotoxicity of 6-substituted methyl 3-aminothieno[3,2-b]pyridine-2-carboxylates and QSAR studies. IPB - Escola Superior Agrária
Abreu, Rui M.V.; Queiroz, Maria João R.P.; Ferreira, Isabel C.F.R.; Calhelha, Ricardo C.; Adega, Filomena; Chaves, Raquel.
Hepatocellular carcinoma (HCC) is a major health problem with more than 660,000 new cases per year worldwide [1]. HCC is resistant to commonly used treatments like chemotherapy and radiotherapy and new anti-HCC therapies are urgently needed. Sorafenib was the first approved small molecule against HCC and underlines the importance of identifying potential new anti-HCC drugs [2]. Thirty-two 6-substituted methyl 3-aminothieno[3,2-b]pyridine-2-carboxylates, previously prepared by some of us [3,4], were evaluated as potential new anti-HCC agents by studying their in vitro cell growth inhibition on human HepG2 cells, generally regarded as a good HCC model, and hepatotoxicity using a porcine liver primary cell culture (PLP1). The presence of amino groups linked...
Tipo: ConferenceObject
Ano: 2011 URL: http://hdl.handle.net/10198/6008
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Valorização de cogumelos silvestres como alimentos funcionais: estudos de química computacional. IPB - Escola Superior Agrária
Froufe, Hugo J.C.; Abreu, Rui M.V.; Ferreira, Isabel C.F.R..
As interacções intermoleculares desempenham um papel essencial nos diversos processos biológicos, sendo fundamental a compreensão destas interacções nos Sectores das Indústrias Farmacêuticas e de Alimentos Funcionais. Os cogumelos representam uma fonte ilimitada de compostos com propriedades antitumorais e imunoestimulantes, e o seu consumo foi já relacionado com a redução do risco de cancro da mama. No presente trabalho, foram desenvolvidos dois estudos in silico com o intuito de compreender algumas das interacções moleculares presentes em cogumelos e responsáveis pela sua bioactividade. A técnica dos Mínimos Quadrados Parciais foi utilizada para avaliar a relação entre o potencial antioxidante (efeitos bloqueadores de radicais livres e poder redutor) e a...
Tipo: ConferenceObject
Ano: 2011 URL: http://hdl.handle.net/10198/6067
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Nova metodologia computacional de “Docking” proteína-ligando utilizando o AutoDock4 IPB - Escola Superior Agrária
Abreu, Rui M.V.; Froufe, Hugo J.C.; Queiroz, Maria João R.P.; Ferreira, Isabel C.F.R..
Tipo: ConferenceObject
Ano: 2009 URL: http://hdl.handle.net/10198/3525
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Virtual ligand screening studies between mushroom compounds and proteins involved in breast cancer IPB - Escola Superior Agrária
Froufe, Hugo J.C.; Abreu, Rui M.V.; Ferreira, Isabel C.F.R..
Tipo: ConferenceObject
Ano: 2010 URL: http://hdl.handle.net/10198/3336
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Electrochemical evaluation of the redox-properties of diarylamines in the 2,3-dimethylbenzo[b]thiophene series IPB - Escola Superior Agrária
Falcão, Soraia; Abreu, Rui M.V.; Ferreira, Isabel C.F.R.; Vilas-Boas, Miguel; Queiroz, Maria João R.P..
Tipo: ConferenceObject
Ano: 2008 URL: http://hdl.handle.net/10198/3531
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MOLA: a bootable, self-configuring system for virtual screening using AutoDock4/Vina on computer clusters. IPB - Escola Superior Agrária
Abreu, Rui M.V.; Froufe, Hugo J.C.; Queiroz, Maria João R.P.; Ferreira, Isabel C.F.R..
Background: Virtual screening of small molecules using molecular docking has become an important tool in drug discovery. However, large scale virtual screening is time demanding and usually requires dedicated computer clusters. There are a number of software tools that perform virtual screening using AutoDock4 but they require access to dedicated Linux computer clusters. Also no software is available for performing virtual screening with Vina using computer clusters. In this paper we present MOLA, an easy-to-use graphical user interface tool that automates parallel virtual screening using AutoDock4 and/or Vina in bootable non-dedicated computer clusters. Implementation: MOLA automates several tasks including: ligand preparation, parallel AutoDock4/Vina...
Tipo: Article
Ano: 2010 URL: http://hdl.handle.net/10198/3040
Registros recuperados: 35
Primeira ... 12 ... Última
 

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